Materials Data on Na3Te(PO7)2 by Materials Project

doi:10.17188/1752827

Title: Materials Data on Na3Te(PO7)2 by Materials Project

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Abstract

Na3Te(PO7)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Na–O bond distances ranging from 2.40–2.52 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There is one shorter (1.51 Å) and three longer (1.55 Å) P–O bond length. Te is bonded to six O atoms to form distorted TeO6 octahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. Theremore »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-1197998

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Na-O-P-Te; Na3Te(PO7)2; crystal structure

OSTI Identifier:: 1752827

DOI:: https://doi.org/10.17188/1752827

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                    Materials Data on Na3Te(PO7)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1752827.

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                    Materials Data on Na3Te(PO7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1752827

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                    2020.  
"Materials Data on Na3Te(PO7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1752827.  https://www.osti.gov/servlets/purl/1752827. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1752827,

  title        = {Materials Data on Na3Te(PO7)2 by Materials Project},

  
  abstractNote = {Na3Te(PO7)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Na–O bond distances ranging from 2.40–2.52 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There is one shorter (1.51 Å) and three longer (1.55 Å) P–O bond length. Te is bonded to six O atoms to form distorted TeO6 octahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There is four shorter (1.93 Å) and two longer (1.94 Å) Te–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Na and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom.},

  doi          = {10.17188/1752827},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1752827

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